1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 715136
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: c1(c(cn[nH]1)CC)C1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H31N3O/c1-4-15-12-19-20-17(15)16-5-8-21(9-6-16)13-14-7-10-22-18(2,3)11-14/h12,14,16H,4-11,13H2,1-3H3,(H,19,20)
• InChIKey: CAJWZHCYSSWFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76449686
• LogD (pH = 7.4): 0.23170488
• Log P: 2.6845186
• Molar Refractivity: 92.4083 cm^3
• Polarizability: 35.364525 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -2.96
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4